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Molecule
4-Heptanamine
CAS: 16751-59-0 · C7H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16751-59-0
- Molecular Formula
- C7H17N
- Molecular Mass
- 115.22 g/mol
Identifiers
CAS Registry Number
16751-59-0
SMILES
CCCC(N)CCC
InChI Key
CLJMMQGDJNYDER-UHFFFAOYSA-N
InChI
InChI=1S/C7H17N/c1-3-5-7(8)6-4-2/h7H,3-6,8H2,1-2H3
Names and Synonyms
- 4-Heptanamine Systematic Name
- 4-Heptanamine Synonym
- Butylamine, 1-propyl- Synonym
- 1-Propylbutylamine Synonym
- 4-Heptylamine Synonym
- 4-Aminoheptane Synonym
- 1-Propylbutanamine Synonym
- (Heptan-4-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.22 g/mol | CAS Common Chemistry |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.771 g/cm3 @ 13 °C | CAS Common Chemistry | |
| Boiling Point | 139.5 °C | CAS Common Chemistry |
| Canonical SMILES | NC(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H17N/c1-3-5-7(8)6-4-2/h7H,3-6,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CLJMMQGDJNYDER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Heptanamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.9139000000000002 | RDKit |
| 1.9139 | RDKit | |
| Molar Refractivity | 37.7914 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 115.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 115.22 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H17N.
